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Geometry for C6H8 (1,4-Cyclohexadiene) 1Ag C2V

1910171554
InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2 INChIKey=UVJHQYIOXKWHFD-UHFFFAOYSA-N

B3PW91/cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4972 0.0000 0.0000   1.4972 0.0000 0.0000
C2 -1.4972 0.0000 0.0000   -1.4972 0.0000 0.0000
C3 -0.6684 1.2507 0.0000   -0.6684 1.2507 0.0000
C4 0.6684 1.2507 0.0000   0.6684 1.2507 0.0000
C5 -0.6684 -1.2507 0.0000   -0.6684 -1.2507 0.0000
C6 0.6684 -1.2507 0.0000   0.6684 -1.2507 0.0000
H7 1.2070 -2.2041 0.0000   1.2070 -2.2041 0.0000
H8 -1.2070 -2.2041 0.0000   -1.2070 -2.2041 0.0000
H9 1.2070 2.2041 0.0000   1.2070 2.2041 0.0000
H10 -1.2070 2.2041 0.0000   -1.2070 2.2041 0.0000
H11 2.1790 0.0000 0.8738   2.1790 0.0000 0.8738
H12 -2.1790 0.0000 0.8738   -2.1790 0.0000 0.8738
H13 2.1790 0.0000 -0.8738   2.1790 0.0000 -0.8738
H14 -2.1790 0.0000 -0.8738   -2.1790 0.0000 -0.8738
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 2.9944 2.5008 1.5004 2.5008 1.5004 2.2231 3.4887 2.2231 3.4887 1.1083 3.7786 1.1083 3.7786
C2 2.9944 1.5004 2.5008 1.5004 2.5008 3.4887 2.2231 3.4887 2.2231 3.7786 1.1083 3.7786 1.1083
C3 2.5008 1.5004 1.3368 2.5013 2.8361 3.9310 3.4965 2.1039 1.0951 3.2303 2.1470 3.2303 2.1470
C4 1.5004 2.5008 1.3368 2.8361 2.5013 3.4965 3.9310 1.0951 2.1039 2.1470 3.2303 2.1470 3.2303
C5 2.5008 1.5004 2.5013 2.8361 1.3368 2.1039 1.0951 3.9310 3.4965 3.2303 2.1470 3.2303 2.1470
C6 1.5004 2.5008 2.8361 2.5013 1.3368 1.0951 2.1039 3.4965 3.9310 2.1470 3.2303 2.1470 3.2303
H7 2.2231 3.4887 3.9310 3.4965 2.1039 1.0951 2.4141 4.4082 5.0260 2.5625 4.1336 2.5625 4.1336
H8 3.4887 2.2231 3.4965 3.9310 1.0951 2.1039 2.4141 5.0260 4.4082 4.1336 2.5625 4.1336 2.5625
H9 2.2231 3.4887 2.1039 1.0951 3.9310 3.4965 4.4082 5.0260 2.4141 2.5625 4.1336 2.5625 4.1336
H10 3.4887 2.2231 1.0951 2.1039 3.4965 3.9310 5.0260 4.4082 2.4141 4.1336 2.5625 4.1336 2.5625
H11 1.1083 3.7786 3.2303 2.1470 3.2303 2.1470 2.5625 4.1336 2.5625 4.1336 4.3579 1.7476 4.6953
H12 3.7786 1.1083 2.1470 3.2303 2.1470 3.2303 4.1336 2.5625 4.1336 2.5625 4.3579 4.6953 1.7476
H13 1.1083 3.7786 3.2303 2.1470 3.2303 2.1470 2.5625 4.1336 2.5625 4.1336 1.7476 4.6953 4.3579
H14 3.7786 1.1083 2.1470 3.2303 2.1470 3.2303 4.1336 2.5625 4.1336 2.5625 4.6953 1.7476 4.3579
Maximum atom distance is 5.0260Å between atoms H7 and H10.
picture of 1,4-Cyclohexadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C3 123.533 C1 C6 C5 123.533
C2 C3 C4 123.533 C2 C5 C6 123.533
C3 C2 C5 112.934 C4 C1 C6 112.934
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H9 117.003 C1 C6 H7 117.003
C2 C3 H10 117.003 C2 C5 H8 117.003
C3 C2 H12 109.865 C3 C2 H14 109.865
C3 C4 H9 119.464 C4 C1 H11 109.865
C4 C1 H13 109.865 C4 C3 H10 119.464
C5 C2 H12 109.865 C5 C2 H14 109.865
C5 C6 H7 119.464 C6 C1 H11 109.865
C6 C1 H13 109.865 C6 C5 H8 119.464
H11 C1 H13 104.077 H12 C2 H14 104.077

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.